MMsINC Database Search


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MMsINC code: MMs01887008

Type: Neutral
Formula: C₂₁H₁₇N₃S

SMILES:

S\1C=C(N(Cc2cccnc2)/C/1=N\c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H17N3S/c1-3-9-18(10-4-1)20-16-25-21(23-19-11-5-2-6-12-19)24(20)15-17-8-7-13-22-14-17/h1-14,16H,15H2/b23-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7995 kcal/mol

Physical Properties
Molecular Weight: 343.454 g/mol	logS: -4.7925	SlogP: 5.5831	Reactive groups: 0

Topological Properties
Globularity: 0.126566	Sterimol/B1: 3.40129	Sterimol/B2: 3.61227	Sterimol/B3: 4.05863
Sterimol/B4: 7.67819	Sterimol/L: 16.3564

Surface and Volume Properties
Accessible surface: 580.601	Positive charged surface: 336.792	Negative charged surface: 243.809	Volume: 336.875
Hydrophobic surface: 521.443	Hydrophilic surface: 59.158

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.